data_HQ8 # _chem_comp.id HQ8 _chem_comp.name "(1~{R},2~{S},4~{S},5~{R})-cyclohexane-1,2,3,4,5-pentol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-15 _chem_comp.pdbx_modified_date 2019-05-30 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 164.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQ8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6Q8N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal HQ8 C1 C1 C 0 1 N N R 10.306 -7.669 -10.000 1.325 0.569 -0.076 C1 HQ8 1 HQ8 C2 C2 C 0 1 N N S 8.873 -7.182 -9.707 0.767 -0.840 0.136 C2 HQ8 2 HQ8 C4 C3 C 0 1 N N N 7.808 -8.192 -10.209 -0.618 -0.941 -0.506 C4 HQ8 3 HQ8 C5 C4 C 0 1 N N S 7.936 -8.341 -11.742 -1.556 0.081 0.140 C5 HQ8 4 HQ8 C6 C5 C 0 1 N N R 9.335 -8.835 -12.026 -0.997 1.490 -0.071 C6 HQ8 5 HQ8 C7 C6 C 0 1 N N N 10.430 -7.920 -11.488 0.388 1.591 0.571 C7 HQ8 6 HQ8 O1 O1 O 0 1 N N N 11.304 -6.754 -9.531 2.619 0.663 0.524 O1 HQ8 7 HQ8 O3 O2 O 0 1 N N N 6.468 -7.787 -9.828 -1.140 -2.257 -0.308 O3 HQ8 8 HQ8 O4 O3 O 0 1 N N N 8.716 -6.984 -8.285 1.642 -1.795 -0.468 O4 HQ8 9 HQ8 O5 O4 O 0 1 N N N 9.513 -10.115 -11.423 -0.894 1.757 -1.471 O5 HQ8 10 HQ8 O2 O5 O 0 1 N Y N 7.827 -7.104 -12.515 -1.658 -0.185 1.541 O2 HQ8 11 HQ8 H1 H1 H 0 1 N N N 10.438 -8.632 -9.485 1.404 0.772 -1.144 H1 HQ8 12 HQ8 H2 H2 H 0 1 N N N 8.717 -6.228 -10.232 0.688 -1.043 1.204 H2 HQ8 13 HQ8 H3 H3 H 0 1 N N N 8.031 -9.169 -9.755 -0.540 -0.738 -1.574 H3 HQ8 14 HQ8 H4 H4 H 0 1 N N N 7.203 -9.080 -12.097 -2.543 0.009 -0.317 H4 HQ8 15 HQ8 H5 H5 H 0 1 N N N 9.460 -8.920 -13.116 -1.665 2.218 0.389 H5 HQ8 16 HQ8 H6 H6 H 0 1 N N N 11.406 -8.386 -11.686 0.310 1.388 1.639 H6 HQ8 17 HQ8 H7 H7 H 0 1 N N N 10.371 -6.955 -12.013 0.786 2.595 0.420 H7 HQ8 18 HQ8 H8 H8 H 0 1 N N N 11.197 -6.620 -8.597 3.034 1.531 0.428 H8 HQ8 19 HQ8 H9 H9 H 0 1 N N N 6.419 -7.703 -8.883 -2.018 -2.393 -0.690 H9 HQ8 20 HQ8 H10 H10 H 0 1 N N N 9.368 -6.366 -7.977 2.540 -1.787 -0.109 H10 HQ8 21 HQ8 H11 H11 H 0 1 N N N 10.392 -10.429 -11.599 -0.546 2.634 -1.680 H11 HQ8 22 HQ8 H12 H12 H 0 1 N N N 6.965 -6.726 -12.389 -2.238 0.426 2.016 H12 HQ8 23 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HQ8 C6 C5 SING N N 1 HQ8 C6 C7 SING N N 2 HQ8 C6 O5 SING N N 3 HQ8 C5 C4 SING N N 4 HQ8 C7 C1 SING N N 5 HQ8 C4 O3 SING N N 6 HQ8 C4 C2 SING N N 7 HQ8 C1 C2 SING N N 8 HQ8 C1 O1 SING N N 9 HQ8 C2 O4 SING N N 10 HQ8 C5 O2 SING N N 11 HQ8 C1 H1 SING N N 12 HQ8 C2 H2 SING N N 13 HQ8 C4 H3 SING N N 14 HQ8 C5 H4 SING N N 15 HQ8 C6 H5 SING N N 16 HQ8 C7 H6 SING N N 17 HQ8 C7 H7 SING N N 18 HQ8 O1 H8 SING N N 19 HQ8 O3 H9 SING N N 20 HQ8 O4 H10 SING N N 21 HQ8 O5 H11 SING N N 22 HQ8 O2 H12 SING N N 23 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HQ8 InChI InChI 1.03 "InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1" HQ8 InChIKey InChI 1.03 IMPKVMRTXBRHRB-MBMOQRBOSA-N HQ8 SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1C[C@@H](O)[C@H](O)C(O)[C@H]1O" HQ8 SMILES CACTVS 3.385 "O[CH]1C[CH](O)[CH](O)C(O)[CH]1O" HQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O" HQ8 SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(C(C1O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id HQ8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(1~{R},2~{S},4~{S},5~{R})-cyclohexane-1,2,3,4,5-pentol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HQ8 "Create component" 2018-12-15 EBI HQ8 "Initial release" 2019-06-05 RCSB ##